By employing the density functional theory calculations, we report a theoretical study about the geometrical and electronic structures of MnB₆^−1/0. Their ground states are planar featuring open-shell configurations. Additionally, the oriented external electric field (OEEF) was found to possess the capability in altering the electron affinity (EA) of MnB₆ to enable it to hold the superhalogen characteristics. Interestingly, the power of the OEEF was evidenced to be direction-dependent, in which the OEEF along -z direction can dramatically lift the EA to about 4.01 eV at 0.020 au, higher than those of any halogen atoms in the periodic table.

中文翻译：

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上的结构，电子性质，和MNB的superhalogen调控₆ ^-群集：甲密度泛函理论调查

通过使用密度泛函理论计算，我们报告了关于MnB ₆ ^-1/0的几何和电子结构的理论研究。它们的基态是平面的，具有开壳配置。此外，发现定向外部电场（OEEF）具有改变MnB ₆的电子亲和力（EA）的能力，以使其能够保持超卤素特性。有趣的是，OEEF的能力被证明是与方向相关的，其中OEEF沿-z方向可以在0.020 au时将EA显着提升至约4.01 eV，高于周期表中任何卤素原子的EA。